.png){kind=icon}
.png){kind=icon}
Return
Density matrix purification with rigorous error control
.png){kind=icon}
PRE
AI
DOI：10.1063/1.2826343.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Density matrix purification, although being a powerful tool for linear scaling construction of the density matrix in electronic structure calculations, has been limited by uncontrolled error accumulation. In this article, a strategy for the removal of small matrix elements in density matrix purification is proposed with which the forward error can be rigorously controlled. The total forward error is separated into two parts, the error in eigenvalues and the error in the occupied invariant subspace. We use the concept of canonical angles to measure and control differences between exact and approximate occupied subspaces. We also analyze the conditioning of the density matrix construction problem and propose a method for calculation of interior eigenvalues to be used together with density matrix purification. (C) 2008 American Institute of Physics.
Keywords:
ELECTRONIC-STRUCTURE CALCULATIONS
LINEAR SCALING COMPUTATION
CONSISTENT-FIELD THEORY
FAST MULTIPOLE METHOD
CHEBYSHEV EXPANSION METHODS
BINDING MOLECULAR-DYNAMICS
CONJUGATE-GRADIENT METHOD
HARTREE-FOCK
TIGHT-BINDING
PARALLEL COMPUTATION
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W